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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]butanenitrile (3S)-3-[4-(naphthalene-1-carbony…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.74 7.94 -15.7 0 4 0 47 307.397 3 ↓
    Lo Low (pH 4.5-6) 1.74 9.86 -50.47 1 4 1 49 308.405 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]butanenitrile (3R)-3-[4-(naphthalene-1-carbony…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.74 7.94 -14.79 0 4 0 47 307.397 3 ↓
    Lo Low (pH 4.5-6) 1.74 9.86 -50.12 1 4 1 49 308.405 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.83 9.97 -43.55 1 3 1 25 283.395 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(1-naphthyl)methanone [(2S,6R)-2,6-dimethylpiperazin-1…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.02 6.85 -48.6 2 3 1 37 269.368 1 ↓
    Mid Mid (pH 6-8) 2.02 5.54 -8.04 1 3 0 32 268.36 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(1-naphthyl)methanone [(2S,6S)-2,6-dimethylpiperazin-1…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.02 7.46 -48.49 2 3 1 37 269.368 1 ↓
    Mid Mid (pH 6-8) 2.02 6.13 -9.39 1 3 0 32 268.36 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(1-naphthyl)methanone [(2R,6R)-2,6-dimethylpiperazin-1…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.02 7.47 -48.27 2 3 1 37 269.368 1 ↓
    Mid Mid (pH 6-8) 2.02 6.12 -9.36 1 3 0 32 268.36 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(4-methoxy-1-naphthyl)methanone [4-[(2S)-2-hydroxybutyl]piperazi…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.20 4.7 -10.89 1 5 0 53 342.439 5 ↓
    Lo Low (pH 4.5-6) 2.20 6.9 -46.06 2 5 1 54 343.447 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(4-methoxy-1-naphthyl)methanone [4-[(2R)-2-hydroxybutyl]piperazi…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.20 4.67 -10.8 1 5 0 53 342.439 5 ↓
    Lo Low (pH 4.5-6) 2.20 6.9 -45.81 2 5 1 54 343.447 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]-(4-methoxy-1-naphthyl)methanone [4-(2-hydroxy-2-methyl-propyl)pi…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.14 5.51 -10.91 1 5 0 53 342.439 4 ↓
    Lo Low (pH 4.5-6) 2.14 7.2 -45.17 2 5 1 54 343.447 4 ↓

    Analogs

    1590828
    1590828

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.74 10.71 -45.22 1 5 1 51 313.377 3 ↓
    Mid Mid (pH 6-8) 1.74 8.37 -14.22 0 5 0 50 312.369 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxy-8-(4-methylpiperazine-1-carbonyl)naphthalene-1-carboxylic 4-hydroxy-8-(4-methylpiperazine-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.21 7.92 -78.85 2 6 0 85 314.341 2 ↓
    Mid Mid (pH 6-8) 1.21 5.56 -69.35 1 6 -1 84 313.333 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-hydroxy-1-naphthyl)-(4-methylpiperazin-1-yl)methanone (5-hydroxy-1-naphthyl)-(4-methyl…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.69 5.7 -45.99 2 4 1 45 271.34 1 ↓
    Mid Mid (pH 6-8) 1.69 3.36 -10.4 1 4 0 44 270.332 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N-dimethyl-8-(4-methylpiperazine-1-carbonyl)naphthalene-1-sulfinamide N,N-dimethyl-8-(4-methylpiperazi…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.78 8.2 -40.83 1 5 1 45 346.476 3 ↓
    Mid Mid (pH 6-8) 1.78 5.84 -12.24 0 5 0 44 345.468 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N-dimethyl-8-(4-methylpiperazine-1-carbonyl)naphthalene-1-sulfinamide N,N-dimethyl-8-(4-methylpiperazi…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.78 8.11 -45.78 1 5 1 45 346.476 3 ↓
    Mid Mid (pH 6-8) 1.78 5.76 -13.09 0 5 0 44 345.468 3 ↓

    Parameters Provided:

    ring.id = 58163
filter.purchasability = annotated
page.format = targets
page.num = 1

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 58163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=58163&filter.purchasability=annotated

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    line: 245